tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate

C24H36N4O2 — CID 118198666

IUPACtert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate
SMILESCN(C)CCN(C)c1ccc(C(CNc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H36N4O2/c1-24(2,3)30-23(29)26-22(18-25-20-10-8-7-9-11-20)19-12-14-21(15-13-19)28(6)17-16-27(4)5/h7-15,22,25H,16-18H2,1-6H3,(H,26,29)
InChIKeyPPPDALOPUFRWON-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.36
Rot. Bonds9

About tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate

tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate (PubChem CID 118198666) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate
PubChem CID118198666
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Nametert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate
SMILESCN(C)CCN(C)c1ccc(C(CNc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H36N4O2/c1-24(2,3)30-23(29)26-22(18-25-20-10-8-7-9-11-20)19-12-14-21(15-13-19)28(6)17-16-27(4)5/h7-15,22,25H,16-18H2,1-6H3,(H,26,29)
InChIKeyPPPDALOPUFRWON-UHFFFAOYSA-N
XLogP4.36
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
CID 171547007
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate
CID 142700257
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate (CID 118198666) is tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate is CN(C)CCN(C)c1ccc(C(CNc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate?
The InChIKey is PPPDALOPUFRWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-24(2,3)30-23(29)26-22(18-25-20-10-8-7-9-11-20)19-12-14-21(15-13-19)28(6)17-16-27(4)5/h7-15,22,25H,16-18H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate?
tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate has a molecular weight of 412.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-anilino-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 118198666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).